3-[(1R)-1-(dimethylsulfamoylamino)ethyl]-1-(2-methylpropyl)-6-[2-(trifluoromethyl)phenyl]indole

C23H28F3N3O2S — CID 170348344

IUPAC3-[(1R)-1-(dimethylsulfamoylamino)ethyl]-1-(2-methylpropyl)-6-[2-(trifluoromethyl)phenyl]indole
SMILESCC(C)Cn1cc([C@@H](C)NS(=O)(=O)N(C)C)c2ccc(-c3ccccc3C(F)(F)F)cc21
InChIInChI=1S/C23H28F3N3O2S/c1-15(2)13-29-14-20(16(3)27-32(30,31)28(4)5)19-11-10-17(12-22(19)29)18-8-6-7-9-21(18)23(24,25)26/h6-12,14-16,27H,13H2,1-5H3/t16-/m1/s1
InChIKeyYNROYVNRFADXNJ-MRXNPFEDSA-N
MW467.56 g/mol
LogP5.44
Rot. Bonds7

About 3-[(1R)-1-(dimethylsulfamoylamino)ethyl]-1-(2-methylpropyl)-6-[2-(trifluoromethyl)phenyl]indole

3-[(1R)-1-(dimethylsulfamoylamino)ethyl]-1-(2-methylpropyl)-6-[2-(trifluoromethyl)phenyl]indole (PubChem CID 170348344) has the molecular formula C23H28F3N3O2S and a molecular weight of 467.56 g/mol. Its IUPAC name is 3-[(1R)-1-(dimethylsulfamoylamino)ethyl]-1-(2-methylpropyl)-6-[2-(trifluoromethyl)phenyl]indole.

Molecular Properties

Compound Name3-[(1R)-1-(dimethylsulfamoylamino)ethyl]-1-(2-methylpropyl)-6-[2-(trifluoromethyl)phenyl]indole
PubChem CID170348344
Molecular FormulaC23H28F3N3O2S
Molecular Weight467.56 g/mol
Exact Mass467.19
IUPAC Name3-[(1R)-1-(dimethylsulfamoylamino)ethyl]-1-(2-methylpropyl)-6-[2-(trifluoromethyl)phenyl]indole
SMILESCC(C)Cn1cc([C@@H](C)NS(=O)(=O)N(C)C)c2ccc(-c3ccccc3C(F)(F)F)cc21
InChIInChI=1S/C23H28F3N3O2S/c1-15(2)13-29-14-20(16(3)27-32(30,31)28(4)5)19-11-10-17(12-22(19)29)18-8-6-7-9-21(18)23(24,25)26/h6-12,14-16,27H,13H2,1-5H3/t16-/m1/s1
InChIKeyYNROYVNRFADXNJ-MRXNPFEDSA-N
XLogP5.44
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.56
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-1-[1-(2-methylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethyl]cyclopropanesulfonamide
CID 170345118
(4R)-5,5,5-trifluoro-4-[1-(2-methylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]pentane-2-sulfinamide
CID 169304919
N-[(1S)-1-[6-(2-chlorophenyl)-1-(2-methylpropyl)indol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide
CID 163569055
N-[(1R)-1-[1-(2-methylpropanoyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethyl]cyclobutanesulfonamide
CID 170345381
N-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]-3,3-difluorocyclobutane-1-sulfonamide
CID 166911551
3-[2-(dimethylsulfamoylamino)ethyl]-6-(2-methoxyphenyl)-1-(2-methylpropyl)indole
CID 166911189
N-[1-deuterio-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]cyclopropanesulfonamide
CID 169304900
(1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethanamine
CID 169304404
N-[(1S)-2,2,2-trifluoro-1-[1-[(1-methylcyclopropyl)methyl]-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethyl]cyclobutanesulfonamide
CID 166911190
N-[(1S)-1-deuterio-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]cyclobutanesulfonamide
CID 169304440
(S)-N-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide
CID 166911102
N-[(1S)-1-[1-(3-cyano-2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide
CID 166911263

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(dimethylsulfamoylamino)ethyl]-1-(2-methylpropyl)-6-[2-(trifluoromethyl)phenyl]indole?
The IUPAC name of 3-[(1R)-1-(dimethylsulfamoylamino)ethyl]-1-(2-methylpropyl)-6-[2-(trifluoromethyl)phenyl]indole (CID 170348344) is 3-[(1R)-1-(dimethylsulfamoylamino)ethyl]-1-(2-methylpropyl)-6-[2-(trifluoromethyl)phenyl]indole.
What is the SMILES notation for 3-[(1R)-1-(dimethylsulfamoylamino)ethyl]-1-(2-methylpropyl)-6-[2-(trifluoromethyl)phenyl]indole?
The canonical SMILES for 3-[(1R)-1-(dimethylsulfamoylamino)ethyl]-1-(2-methylpropyl)-6-[2-(trifluoromethyl)phenyl]indole is CC(C)Cn1cc([C@@H](C)NS(=O)(=O)N(C)C)c2ccc(-c3ccccc3C(F)(F)F)cc21.
What is the InChIKey of 3-[(1R)-1-(dimethylsulfamoylamino)ethyl]-1-(2-methylpropyl)-6-[2-(trifluoromethyl)phenyl]indole?
The InChIKey is YNROYVNRFADXNJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H28F3N3O2S/c1-15(2)13-29-14-20(16(3)27-32(30,31)28(4)5)19-11-10-17(12-22(19)29)18-8-6-7-9-21(18)23(24,25)26/h6-12,14-16,27H,13H2,1-5H3/t16-/m1/s1.
What are the key properties of 3-[(1R)-1-(dimethylsulfamoylamino)ethyl]-1-(2-methylpropyl)-6-[2-(trifluoromethyl)phenyl]indole?
3-[(1R)-1-(dimethylsulfamoylamino)ethyl]-1-(2-methylpropyl)-6-[2-(trifluoromethyl)phenyl]indole has a molecular weight of 467.56 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(dimethylsulfamoylamino)ethyl]-1-(2-methylpropyl)-6-[2-(trifluoromethyl)phenyl]indole is sourced from PubChem (CID 170348344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).